GENERAL INFO

Title: 000287293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O6S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1687.22300709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2293 1.3898 -4.0404 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6410 -138.7953 -110.0097 3.5277 -13.5679 2.6485

JOB |

Energies

Energy Value Units
SCF Done: -1687.22296430 Eh
Zero-point correction 0.124719 Eh
Thermal correction to Energy 0.141676 Eh
Thermal correction to Enthalpy 0.142620 Eh
Thermal correction to Gibbs Free Energy 0.078443 Eh
Sum of electronic and zero-point Energies -1687.098245 Eh
Sum of electronic and thermal Energies -1687.081289 Eh
Sum of electronic and thermal Enthalpies -1687.080345 Eh
Sum of electronic and thermal Free Energies -1687.144521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1914 1.6590 3.9590 4.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0309 -138.3394 -110.7378 -4.6624 -12.7837 -1.4518

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